Solvent Selection Tool

Version: v1.0.0
Release: February 2018
Author: ACS GCI Pharmaceutical Roundtable

Start Here! Principles and Guidance for the Solvent Selection Tool

General Hints & Tips on how to use the Solvent Selection Tool

This tool allows you interactively select solvents based upon the Principal Component Analysis (PCA) of the solvent's physical properties. Solvents which are close to each other in the map have similar physical and chemical properties, whereas distance solvents are significantly different. In addition to the PCA scores other data including the physical properties, functional groups and environmental data has been included to aid in the rational selection of solvents.

272 Solvents (research, process and next generation green solvents)
Based upon 70 Physical Properties (30 experimental, 40 calculated)
- Properties have been selected to capture aspects of the solvent's polarity, polarizability and hydrogen-bonding ability.
Solvents can be selected or excluded based upon which functional groups are present (solvent compatibility)
Impact categories included.
- Health, Impact in Air, Impact in Water and Life-Cycle Assessment.
ICH Solvent Information (ICH class and concentration limits).
Data relating to plant accommodation has been included.
- Auto Ignition / T_Rating, Flash Point / Flammability, Viscosity, VOC Potential, Enthalpy of Vaporization and Heat Capacity.
Data can be exported for use in other packages for additional analysis or Design of Experiement (DoE).

Property	Units	Comment
BP	°C
MP	°C
Density	g/mL
Hildebrand	(cal/cm)	Hildebrand Solubility Parameter (Wikipedia)
Hansen Disp	(cal/cm)	Hansen Solubility Parameters (Dispersion Wikipedia)
Hansen Polar	(cal/cm)	Hansen Solubility Parameters (Polarity/Polarizability Wikipedia)
Hansen H-Bond	(cal/cm)	Hansen Solubility Parameters (Hydrogen-Bonding Wikipedia)
	N/A	Solvatochromic Polarity Parameter
Gutmann DN	kcal/mol	Donor Number (Lewis Basicity Wikipedia)
Dipole	Debye
Dielectric Constant	N/A
Refractive Index	N/A	For Sodium D-line at X°C
Pi*	N/A	Solvatochromic Polarity Parameter
Alpha	N/A	Solvatochromic Hydrogen-Bonding Parameter
Beta	N/A	Solvatochromic Hydrogen-Bonding Parameter
log Pow	N/A	Octanol / Water Partition Coefficient
Molar Volume	cm / mol
Water Solubility	g/L	Solubility of Water in Solvent
Abraham R2	N/A	Abraham Parameter
Abraham Pi	N/A	Abraham Parameter (Polarity/Polarizability)
Abraham AH	N/A	Abraham Parameter (Hydrogen-Bonding Donor)
Abraham BH	N/A	Abraham Parameter (Hydrogen-Bonding Donor)
Abraham L16	N/A	Abraham Parameter (Hexadecane/Water Partition Coefficient)
Abraham Vx	N/A	Abraham Parameter (Molecular Volume)
Auto-Ignition	°C
Flash Point	°C
Vapor Pressure	mmHg @ 20°C
Viscosity	cP @ 20C
Hvap	kJ/L	Enthalpy of Vaporization at boiling point
Cp	J/L	Specific Heat Capacity

This tool is brought to you by the ACS GCI Pharmaceutical Roundtable (GCIPR). It is an approximate duplicate of the original tool built by AstraZeneca in Spotfire, a propietary technology, and later donated to the ACS GCIPR. More information about the tool can be found in the original open access work below:

Toward a More Holistic Framework for Solvent Selection
Diorazio, L. J.; Hose, D. R. J.; Adlington, N. K., Org. Process Res. Dev. 2016, 20, 760-773

Questions?

We welcome your comments and questions. Please email gcipr@acs.org

DISCLAIMER

The American Chemical Society Green Chemistry Institute’s Pharmaceutical Roundtable (“the Roundtable”) has created this Solvent Selection Tool to inform and guide users towards greener and safer solvents for selected criteria. The Roundtable has used reasonable efforts in collecting, preparing and providing quality information and material, but does not warrant or guarantee the accuracy, completeness, adequacy or currency of the information contained in the Solvent Selection Tool. By downloading, viewing and utilizing information from the Solvent Selection Tool visitors assume full responsibility for their own actions and any damages or liabilities that may result from the utilization of information obtained from the Solvent Selection Tool. Should you have any questions or comments about the Solvent Selection Tool or this disclaimer, please send an e-mail to gcipr@acs.org.